1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

C43H53F3 — CID 77345693

IUPAC1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
SMILESCC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C43H53F3/c1-3-5-6-7-8-9-10-11-13-37-26-29-40(43(46)42(37)45)36-24-20-34(21-25-36)38-27-28-39(41(44)30-38)35-22-18-33(19-23-35)32-16-14-31(12-4-2)15-17-32/h4,12,20-22,24-33H,3,5-11,13-19,23H2,1-2H3
InChIKeyUNCKCCSKOIKXBH-UHFFFAOYSA-N
MW626.89 g/mol
LogP13.69
Rot. Bonds14

About 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (PubChem CID 77345693) has the molecular formula C43H53F3 and a molecular weight of 626.89 g/mol. Its IUPAC name is 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
PubChem CID77345693
Molecular FormulaC43H53F3
Molecular Weight626.89 g/mol
Exact Mass626.41
IUPAC Name1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
SMILESCC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
InChIInChI=1S/C43H53F3/c1-3-5-6-7-8-9-10-11-13-37-26-29-40(43(46)42(37)45)36-24-20-34(21-25-36)38-27-28-39(41(44)30-38)35-22-18-33(19-23-35)32-16-14-31(12-4-2)15-17-32/h4,12,20-22,24-33H,3,5-11,13-19,23H2,1-2H3
InChIKeyUNCKCCSKOIKXBH-UHFFFAOYSA-N
XLogP13.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptylbenzene
CID 67739612
2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
CID 67739673
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 77345699
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-hexylbenzene
CID 77343707
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
CID 77343709
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The IUPAC name of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (CID 77345693) is 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.
What is the SMILES notation for 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The canonical SMILES for 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is CC=CC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(CCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.
What is the InChIKey of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
The InChIKey is UNCKCCSKOIKXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3/c1-3-5-6-7-8-9-10-11-13-37-26-29-40(43(46)42(37)45)36-24-20-34(21-25-36)38-27-28-39(41(44)30-38)35-22-18-33(19-23-35)32-16-14-31(12-4-2)15-17-32/h4,12,20-22,24-33H,3,5-11,13-19,23H2,1-2H3.
What are the key properties of 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene has a molecular weight of 626.89 g/mol, XLogP of 13.69, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is sourced from PubChem (CID 77345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).